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ENAMINE-ZINC02394330

 MMsINC code: MMs01250681
Type: Neutral
Formula: C16H14F2N4O2S
SMILES:   S(CC(=O)Nc1cc(F)c(F)cc1)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C16H14F2N4O2S/c1-2-22-15(13-4-3-7-24-13)20-21-16(22)25-9-14(23)19-10-5-6-11(17)12(18)8-10/h3-8H,2,9H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.376 g/mol  logS: -6.66724  SlogP: 3.8334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118553  Sterimol/B1: 2.29496  Sterimol/B2: 2.47813  Sterimol/B3: 3.31701
  Sterimol/B4: 6.87537  Sterimol/L: 19.909 
 
 Surface and Volume Properties
  Accessible surface: 596.299  Positive charged surface: 309.243  Negative charged surface: 287.055  Volume: 307.25
  Hydrophobic surface: 463.696  Hydrophilic surface: 132.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.